2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid

C22H26ClFN4O5 — CID 146462292

About 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid

2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (PubChem CID 146462292) has the molecular formula C22H26ClFN4O5 and a molecular weight of 480.92 g/mol. Its IUPAC name is 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
• PubChem CID: 146462292
• Molecular Formula: C22H26ClFN4O5
• Molecular Weight: 480.92 g/mol
• Exact Mass: 480.16
• IUPAC Name: 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
• SMILES: O=C(NC(CCOC[C@@H](O)CCc1ccc2c(n1)NCCC2)C(=O)O)c1c(F)cncc1Cl
• InChI: InChI=1S/C22H26ClFN4O5/c23-16-10-25-11-17(24)19(16)21(30)28-18(22(31)32)7-9-33-12-15(29)6-5-14-4-3-13-2-1-8-26-20(13)27-14/h3-4,10-11,15,18,29H,1-2,5-9,12H2,(H,26,27)(H,28,30)(H,31,32)/t15-,18?/m0/s1
• InChIKey: QSXIDMFPMPCZTD-BUSXIPJBSA-N
• XLogP: 2.21
• TPSA: 133.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.92
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?

The IUPAC name of 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (CID 146462292) is 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid.

What is the SMILES notation for 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?

The canonical SMILES for 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is O=C(NC(CCOC[C@@H](O)CCc1ccc2c(n1)NCCC2)C(=O)O)c1c(F)cncc1Cl.

What is the InChIKey of 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?

The InChIKey is QSXIDMFPMPCZTD-BUSXIPJBSA-N. The full InChI is InChI=1S/C22H26ClFN4O5/c23-16-10-25-11-17(24)19(16)21(30)28-18(22(31)32)7-9-33-12-15(29)6-5-14-4-3-13-2-1-8-26-20(13)27-14/h3-4,10-11,15,18,29H,1-2,5-9,12H2,(H,26,27)(H,28,30)(H,31,32)/t15-,18?/m0/s1.

What are the key properties of 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?

2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid has a molecular weight of 480.92 g/mol, XLogP of 2.21, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is sourced from PubChem (CID 146462292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).